N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-3-carboxamide

• ChemBase编号: 513316
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c1(sc(cc1)CN1C[C@H]([C@H](NC(=O)c2cnccc2)CC1)O)c1n[nH]cc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1NC(=O)c1cccnc1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C19H21N5O2S/c25-17-12-24(11-14-3-4-18(27-14)16-5-8-21-23-16)9-6-15(17)22-19(26)13-2-1-7-20-10-13/h1-5,7-8,10,15,17,25H,6,9,11-12H2,(H,21,23)(H,22,26)/t15-,17-/m1/s1
• InChIKey: UJHYLZBZRIIVKC-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-3-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-4-yl]pyridine-3-carboxamide
• 别名: N-((3R*,4R*)-3-hydroxy-1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.647239
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3002695
• LogD (pH = 7.4): 0.4641356
• Log P: 1.1377214
• 摩尔折射率: 104.1626 cm^3
• 极化性: 40.75252 Å^3
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.46
• LOG S: -2.39
• 极化表面积: 94.14 Å^2
• 可自由旋转的化学键: 5